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Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations
Panchanan Puzari1, Biplab Sarkar, Satrajit Adhikari
1Department of Chemistry, Indian Institute of Technology, Guwahati, North Guwahati, Guwahati-781 039, India.
The Journal of Chemical Physics
|July 21, 2004
Summary
This study validates a novel quantum-classical method, the time-dependent discrete variable representation (TDDVR), for simulating molecular scattering processes. The TDDVR approach accurately models complex dynamics, bridging classical and quantum mechanics for enhanced simulation accuracy.
Area of Science:
- Quantum Chemistry
- Chemical Physics
- Computational Chemistry
Background:
- Simulating scattering processes requires accurate quantum-classical methods.
- Existing methods may lack the flexibility to handle complex electronic transitions.
Purpose of the Study:
- To demonstrate the workability of a novel time-dependent discrete variable representation (TDDVR) quantum-classical approach.
- To simulate scattering processes on a quasi-Jahn-Teller model surface.
Main Methods:
- Developed a TDDVR formulation using Hermite basis set grid points that move with the trajectory.
- Solved the time-dependent Schrodinger and classical equations self-consistently.
- Allowed electronic transitions among coupled states anywhere in configuration space.
Main Results:
- The TDDVR method converges to exact quantum results with sufficient trajectories.
- With a single grid point, the method reduces to conventional molecular dynamics.
- Quantum-classical calculations on diabatic and adiabatic surfaces showed excellent agreement with discrete variable representation (DVR) results.
Conclusions:
- The TDDVR approach is a workable and accurate method for simulating scattering processes.
- The method effectively captures quantum effects and electronic transitions in molecular dynamics.
- Symmetry effects on transition probabilities were successfully investigated using the TDDVR approach.